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Information card for entry 1563942
Preview
| Coordinates | 1563942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H19 N O5 |
|---|---|
| Calculated formula | C19 H19 N O5 |
| SMILES | O(C(=O)c1ccc(N(=O)=O)cc1)[C@H]1c2c(OC)c(ccc2C1(C)C)C |
| Title of publication | Catalytic Enantioselective Synthesis of Benzocyclobutenols and Cyclobutanols via A Sequential Reduction/C-H Functionalization |
| Authors of publication | Chen, Jun; Shi, Zhan; Li, Chunyu; Lu, Ping |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 6.5413 ± 0.0001 Å |
| b | 6.8326 ± 0.0001 Å |
| c | 38.8317 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1735.55 ± 0.04 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0249 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267260 (current) | 2021-07-06 | cif/ Adding structures of 1563942, 1563943, 1563944, 1563945 via cif-deposit CGI script. |
1563942.cif |
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Users of the data should acknowledge the original authors of the
structural data.